25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene

C50H35N3S2 — CID 134179108

IUPAC25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene
SMILESC1=CC2=Cc3c(n(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c4c5c(ccc34)Sc3ccccc3S5)CC2CC1
InChIInChI=1S/C50H35N3S2/c1-3-13-32(14-4-1)42-31-43(52-50(51-42)33-15-5-2-6-16-33)38-21-11-19-34(27-38)35-20-12-22-39(28-35)53-44-30-37-18-8-7-17-36(37)29-41(44)40-25-26-47-49(48(40)53)55-46-24-10-9-23-45(46)54-47/h1-7,9-17,19-29,31,37H,8,18,30H2
InChIKeyUSVSVZDHDXSKDY-UHFFFAOYSA-N
MW741.99 g/mol
LogP13.61
Rot. Bonds5

About 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene

25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene (PubChem CID 134179108) has the molecular formula C50H35N3S2 and a molecular weight of 741.99 g/mol. Its IUPAC name is 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene.

Molecular Properties

Compound Name25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene
PubChem CID134179108
Molecular FormulaC50H35N3S2
Molecular Weight741.99 g/mol
Exact Mass741.23
IUPAC Name25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene
SMILESC1=CC2=Cc3c(n(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c4c5c(ccc34)Sc3ccccc3S5)CC2CC1
InChIInChI=1S/C50H35N3S2/c1-3-13-32(14-4-1)42-31-43(52-50(51-42)33-15-5-2-6-16-33)38-21-11-19-34(27-38)35-20-12-22-39(28-35)53-44-30-37-18-8-7-17-36(37)29-41(44)40-25-26-47-49(48(40)53)55-46-24-10-9-23-45(46)54-47/h1-7,9-17,19-29,31,37H,8,18,30H2
InChIKeyUSVSVZDHDXSKDY-UHFFFAOYSA-N
XLogP13.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.99
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene with MolForge

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Related Compounds

5-[3-[2-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6a,9,10-tetrahydroindolo[3,2-b]carbazole
CID 170137983
25-(4,6-diphenylpyrimidin-2-yl)-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene
CID 134179149
15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
CID 145441972
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170205976
12-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)-3,4,9,10-tetrahydroindolo[2,3-a]carbazole
CID 170024945
9-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,2,3,4,5,6,7,8-octafluorocarbazole
CID 88529249
2-(3,5-diphenylphenyl)-9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 135144091
1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole
CID 156634449
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
9-[3-[4-[2-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 159741626
9-[3-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 118901401
9-[3-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole;9-[3-[2-[3-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole;9-[3-[4-[3-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 161143543

Frequently Asked Questions

What is the IUPAC name of 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene?
The IUPAC name of 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene (CID 134179108) is 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene.
What is the SMILES notation for 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene?
The canonical SMILES for 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene is C1=CC2=Cc3c(n(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c4c5c(ccc34)Sc3ccccc3S5)CC2CC1.
What is the InChIKey of 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene?
The InChIKey is USVSVZDHDXSKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3S2/c1-3-13-32(14-4-1)42-31-43(52-50(51-42)33-15-5-2-6-16-33)38-21-11-19-34(27-38)35-20-12-22-39(28-35)53-44-30-37-18-8-7-17-36(37)29-41(44)40-25-26-47-49(48(40)53)55-46-24-10-9-23-45(46)54-47/h1-7,9-17,19-29,31,37H,8,18,30H2.
What are the key properties of 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene?
25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene has a molecular weight of 741.99 g/mol, XLogP of 13.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene is sourced from PubChem (CID 134179108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).